methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate

C26H31N5O2 — CID 130411893

IUPACmethyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCNC(C)(C)CCCNc1nc(Cc2ccccc2)nc2[nH]c3cc(C(=O)OC)ccc3c12
InChIInChI=1S/C26H31N5O2/c1-26(2,27-3)13-8-14-28-23-22-19-12-11-18(25(32)33-4)16-20(19)29-24(22)31-21(30-23)15-17-9-6-5-7-10-17/h5-7,9-12,16,27H,8,13-15H2,1-4H3,(H2,28,29,30,31)
InChIKeyKMHPUOCDSXSQIU-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.68
Rot. Bonds9

About methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 130411893) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID130411893
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Namemethyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCNC(C)(C)CCCNc1nc(Cc2ccccc2)nc2[nH]c3cc(C(=O)OC)ccc3c12
InChIInChI=1S/C26H31N5O2/c1-26(2,27-3)13-8-14-28-23-22-19-12-11-18(25(32)33-4)16-20(19)29-24(22)31-21(30-23)15-17-9-6-5-7-10-17/h5-7,9-12,16,27H,8,13-15H2,1-4H3,(H2,28,29,30,31)
InChIKeyKMHPUOCDSXSQIU-UHFFFAOYSA-N
XLogP4.68
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate with MolForge

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Related Compounds

methyl 2-benzyl-4-(pyrrolidin-3-ylmethylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156516650
methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714953
methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid
CID 71714952
methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71655817
methyl 4-[(4-amino-4-methylpentyl)amino]-2-[(Z,2Z)-2-ethylidenepent-3-enyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 138630881
methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953102
methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714992
methyl 4-[3-(dimethylamino)propylamino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714938
methyl 4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-methyl-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156516567
4-[3-[3-aminopropyl(methyl)amino]propylamino]-2-benzyl-N'-(methyldiazenyl)-9H-pyrimido[4,5-b]indole-7-carboximidamide
CID 156516557
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
methyl 4-(3-piperidin-1-ylpropylamino)-2-[(3Z,5E)-8,8,8-trifluoro-6-methyl-2-methylidene-7-oxoocta-3,5-dienyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 130411934

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 130411893) is methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate is CNC(C)(C)CCCNc1nc(Cc2ccccc2)nc2[nH]c3cc(C(=O)OC)ccc3c12.
What is the InChIKey of methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is KMHPUOCDSXSQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-26(2,27-3)13-8-14-28-23-22-19-12-11-18(25(32)33-4)16-20(19)29-24(22)31-21(30-23)15-17-9-6-5-7-10-17/h5-7,9-12,16,27H,8,13-15H2,1-4H3,(H2,28,29,30,31).
What are the key properties of methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 445.57 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-4-[[4-methyl-4-(methylamino)pentyl]amino]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 130411893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).